bis(iridium);3-methyl-5-(3H-naphthalen-3-id-2-yl)-4-phenyl-1,2,4-triazole;3-methyl-5-naphthalen-2-yl-4-phenyl-1,2,4-triazole;pentane-2,4-diol

C43H41Ir2N6O2- — CID 157346046

About bis(iridium);3-methyl-5-(3H-naphthalen-3-id-2-yl)-4-phenyl-1,2,4-triazole;3-methyl-5-naphthalen-2-yl-4-phenyl-1,2,4-triazole;pentane-2,4-diol

bis(iridium);3-methyl-5-(3H-naphthalen-3-id-2-yl)-4-phenyl-1,2,4-triazole;3-methyl-5-naphthalen-2-yl-4-phenyl-1,2,4-triazole;pentane-2,4-diol (PubChem CID 157346046) has the molecular formula C43H41Ir2N6O2- and a molecular weight of 1058.27 g/mol. Its IUPAC name is bis(iridium);3-methyl-5-(3H-naphthalen-3-id-2-yl)-4-phenyl-1,2,4-triazole;3-methyl-5-naphthalen-2-yl-4-phenyl-1,2,4-triazole;pentane-2,4-diol.

Molecular Properties

• Compound Name: bis(iridium);3-methyl-5-(3H-naphthalen-3-id-2-yl)-4-phenyl-1,2,4-triazole;3-methyl-5-naphthalen-2-yl-4-phenyl-1,2,4-triazole;pentane-2,4-diol
• PubChem CID: 157346046
• Molecular Formula: C43H41Ir2N6O2-
• Molecular Weight: 1058.27 g/mol
• Exact Mass: 1059.26
• IUPAC Name: bis(iridium);3-methyl-5-(3H-naphthalen-3-id-2-yl)-4-phenyl-1,2,4-triazole;3-methyl-5-naphthalen-2-yl-4-phenyl-1,2,4-triazole;pentane-2,4-diol
• SMILES: CC(O)CC(C)O.Cc1nnc(-c2[c-]cc3ccccc3c2)n1-c1ccccc1.Cc1nnc(-c2ccc3ccccc3c2)n1-c1ccccc1.[Ir].[Ir]
• InChI: InChI=1S/C19H15N3.C19H14N3.C5H12O2.2Ir/c2*1-14-20-21-19(22(14)18-9-3-2-4-10-18)17-12-11-15-7-5-6-8-16(15)13-17;1-4(6)3-5(2)7;;/h2-13H,1H3;2-11,13H,1H3;4-7H,3H2,1-2H3;;/q;-1
• InChIKey: WYSAQZSAADWOLT-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 101.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1058.27
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(iridium);3-methyl-5-(3H-naphthalen-3-id-2-yl)-4-phenyl-1,2,4-triazole;3-methyl-5-naphthalen-2-yl-4-phenyl-1,2,4-triazole;pentane-2,4-diol?

The IUPAC name of bis(iridium);3-methyl-5-(3H-naphthalen-3-id-2-yl)-4-phenyl-1,2,4-triazole;3-methyl-5-naphthalen-2-yl-4-phenyl-1,2,4-triazole;pentane-2,4-diol (CID 157346046) is bis(iridium);3-methyl-5-(3H-naphthalen-3-id-2-yl)-4-phenyl-1,2,4-triazole;3-methyl-5-naphthalen-2-yl-4-phenyl-1,2,4-triazole;pentane-2,4-diol.

What is the SMILES notation for bis(iridium);3-methyl-5-(3H-naphthalen-3-id-2-yl)-4-phenyl-1,2,4-triazole;3-methyl-5-naphthalen-2-yl-4-phenyl-1,2,4-triazole;pentane-2,4-diol?

The canonical SMILES for bis(iridium);3-methyl-5-(3H-naphthalen-3-id-2-yl)-4-phenyl-1,2,4-triazole;3-methyl-5-naphthalen-2-yl-4-phenyl-1,2,4-triazole;pentane-2,4-diol is CC(O)CC(C)O.Cc1nnc(-c2[c-]cc3ccccc3c2)n1-c1ccccc1.Cc1nnc(-c2ccc3ccccc3c2)n1-c1ccccc1.[Ir].[Ir].

What is the InChIKey of bis(iridium);3-methyl-5-(3H-naphthalen-3-id-2-yl)-4-phenyl-1,2,4-triazole;3-methyl-5-naphthalen-2-yl-4-phenyl-1,2,4-triazole;pentane-2,4-diol?

The InChIKey is WYSAQZSAADWOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3.C19H14N3.C5H12O2.2Ir/c2*1-14-20-21-19(22(14)18-9-3-2-4-10-18)17-12-11-15-7-5-6-8-16(15)13-17;1-4(6)3-5(2)7;;/h2-13H,1H3;2-11,13H,1H3;4-7H,3H2,1-2H3;;/q;-1;;;.

What are the key properties of bis(iridium);3-methyl-5-(3H-naphthalen-3-id-2-yl)-4-phenyl-1,2,4-triazole;3-methyl-5-naphthalen-2-yl-4-phenyl-1,2,4-triazole;pentane-2,4-diol?

bis(iridium);3-methyl-5-(3H-naphthalen-3-id-2-yl)-4-phenyl-1,2,4-triazole;3-methyl-5-naphthalen-2-yl-4-phenyl-1,2,4-triazole;pentane-2,4-diol has a molecular weight of 1058.27 g/mol, XLogP of 8.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(iridium);3-methyl-5-(3H-naphthalen-3-id-2-yl)-4-phenyl-1,2,4-triazole;3-methyl-5-naphthalen-2-yl-4-phenyl-1,2,4-triazole;pentane-2,4-diol is sourced from PubChem (CID 157346046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).